9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol

C20H36O4 — CID 70602908

IUPAC9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol
SMILESCC(C)=CCC(O)C(C)CCCC1(C)OC[C@]2(CCO)CCC1O2
InChIInChI=1S/C20H36O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h7,16-18,21-22H,5-6,8-14H2,1-4H3/t16?,17?,18?,19?,20-/m1/s1
InChIKeyNVOIVNCGPIYQLV-ZWQJFZRQSA-N
MW340.50 g/mol
LogP3.60
Rot. Bonds9

About 9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol

9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol (PubChem CID 70602908) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol.

Molecular Properties

Compound Name9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol
PubChem CID70602908
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol
SMILESCC(C)=CCC(O)C(C)CCCC1(C)OC[C@]2(CCO)CCC1O2
InChIInChI=1S/C20H36O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h7,16-18,21-22H,5-6,8-14H2,1-4H3/t16?,17?,18?,19?,20-/m1/s1
InChIKeyNVOIVNCGPIYQLV-ZWQJFZRQSA-N
XLogP3.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol?
The IUPAC name of 9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol (CID 70602908) is 9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol.
What is the SMILES notation for 9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol?
The canonical SMILES for 9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol is CC(C)=CCC(O)C(C)CCCC1(C)OC[C@]2(CCO)CCC1O2.
What is the InChIKey of 9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol?
The InChIKey is NVOIVNCGPIYQLV-ZWQJFZRQSA-N. The full InChI is InChI=1S/C20H36O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h7,16-18,21-22H,5-6,8-14H2,1-4H3/t16?,17?,18?,19?,20-/m1/s1.
What are the key properties of 9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol?
9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol has a molecular weight of 340.50 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol is sourced from PubChem (CID 70602908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).